5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide

C72H54B2F6N8O6S4 — CID 148810200

IUPAC5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide
SMILESN#C/C(c1nc2ccccc2s1)=c1\c2c(-c3ccc(OCCCCC(=O)NS(=O)(=O)C(F)(F)F)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4ccccc4s3)c2c(-c2ccc(OCCCCC(=O)NSC(F)(F)F)cc2)n1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H54B2F6N8O6S4/c75-71(76,77)97-85-61(89)33-17-19-43-93-53-39-35-47(36-40-53)65-63-64(68(56(46-82)70-84-58-30-14-16-32-60(58)96-70)87(65)73(49-21-5-1-6-22-49)50-23-7-2-8-24-50)66(48-37-41-54(42-38-48)94-44-20-18-34-62(90)86-98(91,92)72(78,79)80)88(74(51-25-9-3-10-26-51)52-27-11-4-12-28-52)67(63)55(45-81)69-83-57-29-13-15-31-59(57)95-69/h1-16,21-32,35-42H,17-20,33-34,43-44H2,(H,85,89)(H,86,90)/b67-55-,68-56-
InChIKeyOPTNPWLERPLUAL-YZMPUDAWSA-N
MW1391.15 g/mol
LogP12.10
Rot. Bonds24

About 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide

5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide (PubChem CID 148810200) has the molecular formula C72H54B2F6N8O6S4 and a molecular weight of 1391.15 g/mol. Its IUPAC name is 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide.

Molecular Properties

Compound Name5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide
PubChem CID148810200
Molecular FormulaC72H54B2F6N8O6S4
Molecular Weight1391.15 g/mol
Exact Mass1390.31
IUPAC Name5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide
SMILESN#C/C(c1nc2ccccc2s1)=c1\c2c(-c3ccc(OCCCCC(=O)NS(=O)(=O)C(F)(F)F)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4ccccc4s3)c2c(-c2ccc(OCCCCC(=O)NSC(F)(F)F)cc2)n1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H54B2F6N8O6S4/c75-71(76,77)97-85-61(89)33-17-19-43-93-53-39-35-47(36-40-53)65-63-64(68(56(46-82)70-84-58-30-14-16-32-60(58)96-70)87(65)73(49-21-5-1-6-22-49)50-23-7-2-8-24-50)66(48-37-41-54(42-38-48)94-44-20-18-34-62(90)86-98(91,92)72(78,79)80)88(74(51-25-9-3-10-26-51)52-27-11-4-12-28-52)67(63)55(45-81)69-83-57-29-13-15-31-59(57)95-69/h1-16,21-32,35-42H,17-20,33-34,43-44H2,(H,85,89)(H,86,90)/b67-55-,68-56-
InChIKeyOPTNPWLERPLUAL-YZMPUDAWSA-N
XLogP12.10
TPSA194.02 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.15
LogP ≤ 512.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
The IUPAC name of 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide (CID 148810200) is 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide.
What is the SMILES notation for 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
The canonical SMILES for 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide is N#C/C(c1nc2ccccc2s1)=c1\c2c(-c3ccc(OCCCCC(=O)NS(=O)(=O)C(F)(F)F)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4ccccc4s3)c2c(-c2ccc(OCCCCC(=O)NSC(F)(F)F)cc2)n1B(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
The InChIKey is OPTNPWLERPLUAL-YZMPUDAWSA-N. The full InChI is InChI=1S/C72H54B2F6N8O6S4/c75-71(76,77)97-85-61(89)33-17-19-43-93-53-39-35-47(36-40-53)65-63-64(68(56(46-82)70-84-58-30-14-16-32-60(58)96-70)87(65)73(49-21-5-1-6-22-49)50-23-7-2-8-24-50)66(48-37-41-54(42-38-48)94-44-20-18-34-62(90)86-98(91,92)72(78,79)80)88(74(51-25-9-3-10-26-51)52-27-11-4-12-28-52)67(63)55(45-81)69-83-57-29-13-15-31-59(57)95-69/h1-16,21-32,35-42H,17-20,33-34,43-44H2,(H,85,89)(H,86,90)/b67-55-,68-56-.
What are the key properties of 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide has a molecular weight of 1391.15 g/mol, XLogP of 12.10, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide is sourced from PubChem (CID 148810200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).